2-[1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxirane;ethane

C26H43F3O — CID 171643056

About 2-[1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxirane;ethane

2-[1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxirane;ethane (PubChem CID 171643056) has the molecular formula C26H43F3O and a molecular weight of 428.62 g/mol. Its IUPAC name is 2-[1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxirane;ethane.

Molecular Properties

• Compound Name: 2-[1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxirane;ethane
• PubChem CID: 171643056
• Molecular Formula: C26H43F3O
• Molecular Weight: 428.62 g/mol
• Exact Mass: 428.33
• IUPAC Name: 2-[1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxirane;ethane
• SMILES: CC.CC(C1CO1)C1CCC2C3CCC4CC(C(F)(F)F)CCC4(C)C3CCC12C
• InChI: InChI=1S/C24H37F3O.C2H6/c1-14(21-13-28-21)18-6-7-19-17-5-4-15-12-16(24(25,26)27)8-10-22(15,2)20(17)9-11-23(18,19)3;1-2/h14-21H,4-13H2,1-3H3;1-2H3
• InChIKey: NWGNFHZBHCPFBD-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.62
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxirane;ethane?

The IUPAC name of 2-[1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxirane;ethane (CID 171643056) is 2-[1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxirane;ethane.

What is the SMILES notation for 2-[1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxirane;ethane?

The canonical SMILES for 2-[1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxirane;ethane is CC.CC(C1CO1)C1CCC2C3CCC4CC(C(F)(F)F)CCC4(C)C3CCC12C.

What is the InChIKey of 2-[1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxirane;ethane?

The InChIKey is NWGNFHZBHCPFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3O.C2H6/c1-14(21-13-28-21)18-6-7-19-17-5-4-15-12-16(24(25,26)27)8-10-22(15,2)20(17)9-11-23(18,19)3;1-2/h14-21H,4-13H2,1-3H3;1-2H3.

What are the key properties of 2-[1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxirane;ethane?

2-[1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxirane;ethane has a molecular weight of 428.62 g/mol, XLogP of 7.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxirane;ethane is sourced from PubChem (CID 171643056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).